m-Nifedipine

HCID 89082CAS 21881-77-6

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Basic information

Standard SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: MCTRZKAKODSRLQ-UHFFFAOYSA-N
Molecular formula: C17H18N2O6
Average molar mass: 346.3 g/mol
Monoisotopic mass: 346.1164863

Overview

structure given in first source

Names & identifiers

Preferred name: m-Nifedipine
IUPAC: dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
English name: M-NIFEDIPINE
Molecular formula: C17H18N2O6
Molecular weight: 346.33

Names & synonyms

M-Nifedipine21881-77-6dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate3-nifedipineN8WQO7VQ30BAY-a-43391,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl esterDTXSID409444792,6-dimethyl-3,5-dicarbomethoxy-4-(3-nitrophenyl)-1,4-dihydropyridineRefChem:154879DTXCID501372821244-628-5

Show more names

Nicardipine Related Compound CNicardipine USP RC CBenidipine impurity Dm-Nifedipine ImpurityNicardipine Impurity89Nitrendipine Impurity 2Nicardipine Impurity 03

EINECS 244-628-5MFCD00195480Bay A4339CHEMBL25676BAY-a 43393,5-dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateAKOS040733655SY275733

Database identifiers

CAS: 21881-77-6
PubChem CID: 89082
DTXSID: DTXSID40944479
ChEMBL: CHEMBL1098880、CHEMBL1505205、CHEMBL25676
UNII: N8WQO7VQ30
EC Number: 244-628-5
Nikkaji: J225.467K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 110 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 608

Experimental & physicochemical properties

LogP0.5

Physicochemical properties

Melting point: 211 · 211-213℃
Boiling point: 478.1 · 478.1±45.0 °C(Predicted)
Density: 1.271 · 1.271±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly, Heated)
form: Solid
pka: 2.71 · 2.71±0.70(Predicted)
color: Off-White to Light Yellow
Major Application: pharmaceutical (small molecule)
InChI: 1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8,15,18H,1-4H3
InChIKey: MCTRZKAKODSRLQ-UHFFFAOYSA-N
SMILES: [N+](=O)([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OC
FDA UNII: 8 WQO7VQ30 · N8WQO7VQ30
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral